S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride

C21H23ClFN3O2S2 — CID 173108903

About S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride (PubChem CID 173108903) has the molecular formula C21H23ClFN3O2S2 and a molecular weight of 468.02 g/mol. Its IUPAC name is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride.

Molecular Properties

• Compound Name: S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
• PubChem CID: 173108903
• Molecular Formula: C21H23ClFN3O2S2
• Molecular Weight: 468.02 g/mol
• Exact Mass: 467.09
• IUPAC Name: S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
• SMILES: CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cnsn1.Cl
• InChI: InChI=1S/C21H22FN3O2S2.ClH/c1-13(26)28-19-8-9-25(12-15(19)10-16-11-23-29-24-16)20(21(27)14-6-7-14)17-4-2-3-5-18(17)22;/h2-5,10-11,14,19-20H,6-9,12H2,1H3;1H
• InChIKey: XVSZENAQCIXCEO-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 63.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.02
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?

The IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride (CID 173108903) is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride.

What is the SMILES notation for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?

The canonical SMILES for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)CC1=Cc1cnsn1.Cl.

What is the InChIKey of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?

The InChIKey is XVSZENAQCIXCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S2.ClH/c1-13(26)28-19-8-9-25(12-15(19)10-16-11-23-29-24-16)20(21(27)14-6-7-14)17-4-2-3-5-18(17)22;/h2-5,10-11,14,19-20H,6-9,12H2,1H3;1H.

What are the key properties of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride has a molecular weight of 468.02 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride is sourced from PubChem (CID 173108903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).